1-(4-methoxyphenyl)-4-(2-methyloxane-2-carbonyl)piperazin-2-one

• ChemBase ID: 655899
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(=O)C2(OCCCC2)C)CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C18H24N2O4/c1-18(9-3-4-12-24-18)17(22)19-10-11-20(16(21)13-19)14-5-7-15(23-2)8-6-14/h5-8H,3-4,9-13H2,1-2H3
• InChIKey: VDQXCTQTOSNQFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-(2-methyloxane-2-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-(2-methyloxane-2-carbonyl)piperazin-2-one
• Synonyms: 1-(4-methoxyphenyl)-4-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.304997
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1851857
• LogD (pH = 7.4): 1.1851857
• Log P: 1.1851857
• Molar Refractivity: 89.2853 cm^3
• Polarizability: 34.768135 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -2.67
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3